data_LTI # _chem_comp.id LTI _chem_comp.name "(5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydroisothiazole-4-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 O2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-03 _chem_comp.pdbx_modified_date 2014-09-05 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 362.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LTI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 4AT3 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal LTI C22 C22 C 0 1 Y N N 13.322 -25.545 -17.751 -2.850 -3.003 1.434 C22 LTI 1 LTI C21 C21 C 0 1 Y N N 12.056 -24.943 -17.878 -2.567 -3.266 0.106 C21 LTI 2 LTI C23 C23 C 0 1 Y N N 13.410 -26.962 -17.742 -2.954 -1.696 1.874 C23 LTI 3 LTI C20 C20 C 0 1 Y N N 10.895 -25.777 -17.985 -2.386 -2.223 -0.783 C20 LTI 4 LTI C5 C5 C 0 1 N N N 8.237 -27.511 -14.187 1.521 0.944 -0.073 C5 LTI 5 LTI C18 C18 C 0 1 Y N N 12.272 -27.794 -17.854 -2.773 -0.657 0.979 C18 LTI 6 LTI C19 C19 C 0 1 Y N N 10.990 -27.196 -17.980 -2.491 -0.918 -0.337 C19 LTI 7 LTI C1 C1 C 0 1 N N N 8.263 -27.667 -15.621 0.328 0.443 -0.551 C1 LTI 8 LTI C4 C4 C 0 1 N N N 7.338 -26.476 -13.876 2.579 0.010 -0.099 C4 LTI 9 LTI C10 C10 C 0 1 N N N 8.948 -28.245 -13.118 1.677 2.317 0.412 C10 LTI 10 LTI C7 C7 C 0 1 N N N 6.113 -25.049 -12.238 4.730 -0.782 0.209 C7 LTI 11 LTI C17 C17 C 0 1 N N N 12.486 -29.277 -17.823 -2.886 0.774 1.464 C17 LTI 12 LTI C16 C16 C 0 1 N N N 12.032 -29.922 -19.109 -4.169 1.380 0.890 C16 LTI 13 LTI C15 C15 C 0 1 N N N 10.549 -30.202 -19.096 -3.930 1.941 -0.498 C15 LTI 14 LTI C14 C14 C 0 1 N N N 9.754 -28.928 -19.311 -3.646 0.895 -1.557 C14 LTI 15 LTI C13 C13 C 0 1 N N R 9.715 -27.993 -18.092 -2.291 0.223 -1.313 C13 LTI 16 LTI N2 N2 N 0 1 N N N 7.491 -26.853 -16.343 0.340 -0.830 -0.964 N2 LTI 17 LTI N12 N12 N 0 1 N N N 9.986 -29.025 -13.525 2.873 2.740 0.866 N12 LTI 18 LTI N9 N9 N 0 1 N N N 6.013 -24.886 -10.879 6.002 -0.583 0.609 N9 LTI 19 LTI N6 N6 N 0 1 N N N 7.003 -26.036 -12.591 3.841 0.208 0.298 N6 LTI 20 LTI O11 O11 O 0 1 N N N 8.647 -28.151 -11.930 0.726 3.077 0.404 O11 LTI 21 LTI O8 O8 O 0 1 N N N 5.460 -24.381 -13.024 4.393 -1.866 -0.235 O8 LTI 22 LTI S3 S3 S 0 1 N N N 6.657 -25.813 -15.322 1.908 -1.434 -0.748 S3 LTI 23 LTI S24 S24 S 0 1 N N N 9.206 -28.840 -16.522 -1.133 1.426 -0.614 S24 LTI 24 LTI H22 H22 H 0 1 N N N 14.212 -24.939 -17.662 -2.995 -3.819 2.127 H22 LTI 25 LTI H21 H21 H 0 1 N N N 11.961 -23.867 -17.895 -2.487 -4.287 -0.236 H21 LTI 26 LTI H23 H23 H 0 1 N N N 14.383 -27.422 -17.646 -3.176 -1.488 2.910 H23 LTI 27 LTI H20 H20 H 0 1 N N N 9.922 -25.316 -18.072 -2.165 -2.426 -1.821 H20 LTI 28 LTI H171 H171 H 0 0 N N N 13.557 -29.482 -17.678 -2.928 0.789 2.553 H171 LTI 29 LTI H172 H172 H 0 0 N N N 11.914 -29.704 -16.986 -2.024 1.346 1.119 H172 LTI 30 LTI H13 H13 H 0 1 N N N 8.903 -27.274 -18.274 -1.899 -0.164 -2.253 H13 LTI 31 LTI H2 H2 H 0 1 N N N 8.062 -26.320 -16.967 -0.416 -1.320 -1.323 H2 LTI 32 LTI H121 H121 H 0 0 N N N 10.521 -29.536 -12.852 3.631 2.135 0.872 H121 LTI 33 LTI H122 H122 H 0 0 N N N 10.214 -29.087 -14.497 2.976 3.650 1.186 H122 LTI 34 LTI H91N H91N H 0 0 N N N 5.389 -24.201 -10.502 6.270 0.279 0.963 H91N LTI 35 LTI H92N H92N H 0 0 N N N 6.564 -25.452 -10.266 6.649 -1.303 0.544 H92N LTI 36 LTI H161 H161 H 0 0 N N N 12.261 -29.247 -19.947 -4.937 0.608 0.837 H161 LTI 37 LTI H162 H162 H 0 0 N N N 12.573 -30.870 -19.243 -4.511 2.180 1.546 H162 LTI 38 LTI H151 H151 H 0 0 N N N 10.310 -30.915 -19.899 -4.812 2.507 -0.799 H151 LTI 39 LTI H152 H152 H 0 0 N N N 10.274 -30.638 -18.125 -3.084 2.626 -0.452 H152 LTI 40 LTI H141 H141 H 0 0 N N N 10.204 -28.379 -20.152 -4.430 0.138 -1.533 H141 LTI 41 LTI H142 H142 H 0 0 N N N 8.720 -29.206 -19.565 -3.638 1.370 -2.538 H142 LTI 42 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal LTI C22 C21 SING Y N 1 LTI C22 C23 DOUB Y N 2 LTI C21 C20 DOUB Y N 3 LTI C23 C18 SING Y N 4 LTI C20 C19 SING Y N 5 LTI C5 C1 DOUB N N 6 LTI C5 C4 SING N N 7 LTI C5 C10 SING N N 8 LTI C18 C19 DOUB Y N 9 LTI C18 C17 SING N N 10 LTI C19 C13 SING N N 11 LTI C1 N2 SING N N 12 LTI C1 S24 SING N N 13 LTI C13 S24 SING N N 14 LTI C4 N6 DOUB N N 15 LTI C4 S3 SING N N 16 LTI C10 N12 SING N N 17 LTI C10 O11 DOUB N N 18 LTI C7 N9 SING N N 19 LTI C7 N6 SING N N 20 LTI C7 O8 DOUB N N 21 LTI C17 C16 SING N N 22 LTI C16 C15 SING N N 23 LTI C15 C14 SING N N 24 LTI C14 C13 SING N N 25 LTI N2 S3 SING N N 26 LTI C22 H22 SING N N 27 LTI C21 H21 SING N N 28 LTI C23 H23 SING N N 29 LTI C20 H20 SING N N 30 LTI C17 H171 SING N N 31 LTI C17 H172 SING N N 32 LTI C13 H13 SING N N 33 LTI N2 H2 SING N N 34 LTI N12 H121 SING N N 35 LTI N12 H122 SING N N 36 LTI N9 H91N SING N N 37 LTI N9 H92N SING N N 38 LTI C16 H161 SING N N 39 LTI C16 H162 SING N N 40 LTI C15 H151 SING N N 41 LTI C15 H152 SING N N 42 LTI C14 H141 SING N N 43 LTI C14 H142 SING N N 44 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor LTI SMILES ACDLabs 12.01 "O=C(/N=C3\SNC(SC2c1ccccc1CCCC2)=C3C(=O)N)N" LTI InChI InChI 1.03 "InChI=1S/C16H18N4O2S2/c17-13(21)12-14(19-16(18)22)24-20-15(12)23-11-8-4-2-6-9-5-1-3-7-10(9)11/h1,3,5,7,11,20H,2,4,6,8H2,(H2,17,21)(H2,18,22)/b19-14-/t11-/m1/s1" LTI InChIKey InChI 1.03 BLCWVDAFBKECPI-PFMFLNCGSA-N LTI SMILES_CANONICAL CACTVS 3.385 "NC(=O)N=C1SNC(=C1C(N)=O)S[C@@H]2CCCCc3ccccc23" LTI SMILES CACTVS 3.385 "NC(=O)N=C1SNC(=C1C(N)=O)S[CH]2CCCCc3ccccc23" LTI SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCCC[C@H]2SC3=C(/C(=N/C(=O)N)/SN3)C(=O)N" LTI SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)CCCCC2SC3=C(C(=NC(=O)N)SN3)C(=O)N" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier LTI "SYSTEMATIC NAME" ACDLabs 12.01 "(5Z)-5-(carbamoylimino)-3-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylsulfanyl]-2,5-dihydro-1,2-thiazole-4-carboxamide" LTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(5Z)-5-aminocarbonylimino-3-[[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]sulfanyl]-2H-1,2-thiazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LTI "Create component" 2012-05-03 EBI LTI "Modify descriptor" 2014-09-05 RCSB #